GENERAL INFO

Title: 000280772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N4O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1027.22998075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9088 0.5064 -2.1913 3.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9545 -127.1719 -132.9193 23.9631 -16.6894 -1.8627

JOB |

Energies

Energy Value Units
SCF Done: -1027.22992812 Eh
Zero-point correction 0.352916 Eh
Thermal correction to Energy 0.376463 Eh
Thermal correction to Enthalpy 0.377407 Eh
Thermal correction to Gibbs Free Energy 0.296203 Eh
Sum of electronic and zero-point Energies -1026.877012 Eh
Sum of electronic and thermal Energies -1026.853466 Eh
Sum of electronic and thermal Enthalpies -1026.852521 Eh
Sum of electronic and thermal Free Energies -1026.933725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7637 -2.3402 0.6341 3.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8347 -125.6818 -129.7911 -27.3994 -11.6912 4.8208

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